2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid

C19H32N6O9 — CID 18480400

IUPAC2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
SMILESCCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C19H32N6O9/c1-3-8(2)15(25-16(30)9(20)4-5-12(21)26)18(32)23-10(6-13(22)27)17(31)24-11(19(33)34)7-14(28)29/h8-11,15H,3-7,20H2,1-2H3,(H2,21,26)(H2,22,27)(H,23,32)(H,24,31)(H,25,30)(H,28,29)(H,33,34)
InChIKeyBJZBNAAYMUWMCC-UHFFFAOYSA-N
MW488.50 g/mol
LogP-3.49
Rot. Bonds16

About 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid

2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (PubChem CID 18480400) has the molecular formula C19H32N6O9 and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
PubChem CID18480400
Molecular FormulaC19H32N6O9
Molecular Weight488.50 g/mol
Exact Mass488.22
IUPAC Name2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
SMILESCCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C19H32N6O9/c1-3-8(2)15(25-16(30)9(20)4-5-12(21)26)18(32)23-10(6-13(22)27)17(31)24-11(19(33)34)7-14(28)29/h8-11,15H,3-7,20H2,1-2H3,(H2,21,26)(H2,22,27)(H,23,32)(H,24,31)(H,25,30)(H,28,29)(H,33,34)
InChIKeyBJZBNAAYMUWMCC-UHFFFAOYSA-N
XLogP-3.49
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 5-3.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263836
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266227
4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
CID 18478161
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264627
2-[[4-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18263700
(4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145455406
2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 18484423
2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18478354
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18483197
4-amino-5-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266247
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 11399858
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 22653060

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (CID 18480400) is 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid is CCC(C)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
The InChIKey is BJZBNAAYMUWMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O9/c1-3-8(2)15(25-16(30)9(20)4-5-12(21)26)18(32)23-10(6-13(22)27)17(31)24-11(19(33)34)7-14(28)29/h8-11,15H,3-7,20H2,1-2H3,(H2,21,26)(H2,22,27)(H,23,32)(H,24,31)(H,25,30)(H,28,29)(H,33,34).
What are the key properties of 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid has a molecular weight of 488.50 g/mol, XLogP of -3.49, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18480400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).